Natural Product: NPC93416

Natural Product ID:  NPC93416
Common Name:   n.a.
IUPAC Name:  
Synonyms:   12Beta-Hydroxycalotropin
Molecular Formula:   C29H40O10
Standard InCHIKey:  VPSWGLHADLBZCW-CSJYPWDASA-N
Standard InCHI:  InChI=1S/C29H40O10/c1-14-7-23(32)29(35)25(37-14)38-20-9-16-3-4-18-19(27(16,13-30)11-21(20)39-29)10-22(31)26(2)17(5-6-28(18,26)34)15-8-24(33)36-12-15/h8,13-14,16-23,25,31-32,34-35H,3-7,9-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,21-,22-,23+,25+,26+,27-,28+,29+/m1/s1
Canonical SMILES:  O=C[C@]12C[C@H]3O[C@@]4(O)[C@@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO9165 Asclepias curassavica Species Apocynaceae Eukaryota PMID[19251412]
NPO26375 Viburnum grandifolium Species Adoxaceae Eukaryota UNPD*
NPO3369 Anemone narcissiflora Species Ranunculaceae Eukaryota UNPD*
NPO8349 Uga sinensis NA NA NA UNPD*
NPO9165 Asclepias curassavica Species Apocynaceae Eukaryota UNPD*
NPO2175 Hyperbaena columbica Species Menispermaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT65 Cell Line HepG2 Homo sapiens IC50 = 690 nM 19251412
NPT80 Cell Line Raji Homo sapiens IC50 = 1460 nM 19251412

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC93416 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9917 High Similarity NPC159338
0.9917 High Similarity NPC16569
0.9917 High Similarity NPC253456
0.9835 High Similarity NPC19124
0.9835 High Similarity NPC42670
0.9833 High Similarity NPC91
0.9754 High Similarity NPC477709
0.9754 High Similarity NPC225385
0.9754 High Similarity NPC476221
0.9754 High Similarity NPC298783
0.9754 High Similarity NPC104585
0.9754 High Similarity NPC157817
0.9669 High Similarity NPC276838
0.9669 High Similarity NPC188234
0.9669 High Similarity NPC125077
0.9669 High Similarity NPC329986
0.9669 High Similarity NPC140092
0.9669 High Similarity NPC232785
0.9667 High Similarity NPC471356
0.9667 High Similarity NPC179412
0.9593 High Similarity NPC116075
0.9593 High Similarity NPC146857
0.9593 High Similarity NPC469749
0.9593 High Similarity NPC32793
0.9593 High Similarity NPC142756
0.9593 High Similarity NPC247190
0.9583 High Similarity NPC250556
0.9583 High Similarity NPC469750
0.952 High Similarity NPC59288
0.9516 High Similarity NPC329636
0.9508 High Similarity NPC469753
0.9508 High Similarity NPC180079
0.9508 High Similarity NPC471352
0.9508 High Similarity NPC89514
0.9508 High Similarity NPC469751
0.9508 High Similarity NPC86159
0.9508 High Similarity NPC197707
0.9508 High Similarity NPC471358
0.9508 High Similarity NPC284406
0.9508 High Similarity NPC471361
0.9508 High Similarity NPC219085
0.9508 High Similarity NPC9499
0.9508 High Similarity NPC10823
0.9508 High Similarity NPC251866
0.9508 High Similarity NPC70542
0.9508 High Similarity NPC17896
0.9508 High Similarity NPC6108
0.9508 High Similarity NPC469754
0.9508 High Similarity NPC469752
0.9508 High Similarity NPC471360
0.9508 High Similarity NPC469755
0.9508 High Similarity NPC471359
0.9504 High Similarity NPC329784
0.9504 High Similarity NPC240070
0.944 High Similarity NPC194716
0.9417 High Similarity NPC27363
0.9365 High Similarity NPC329675
0.9344 High Similarity NPC146456
0.9344 High Similarity NPC469757
0.9344 High Similarity NPC471357
0.9344 High Similarity NPC117702
0.9286 High Similarity NPC171619
0.9167 High Similarity NPC474466
0.9167 High Similarity NPC475136
0.9127 High Similarity NPC88668
0.9083 High Similarity NPC329905
0.9008 High Similarity NPC475629
0.9008 High Similarity NPC475556
0.896 High Similarity NPC311534
0.8934 High Similarity NPC173555
0.8934 High Similarity NPC314535
0.8926 High Similarity NPC469756
0.8926 High Similarity NPC292467
0.8926 High Similarity NPC32177
0.8926 High Similarity NPC55532
0.8926 High Similarity NPC30483
0.8926 High Similarity NPC236973
0.8926 High Similarity NPC470897
0.8917 High Similarity NPC157376
0.8917 High Similarity NPC471355
0.8917 High Similarity NPC474418
0.8917 High Similarity NPC309034
0.8917 High Similarity NPC244402
0.8917 High Similarity NPC99728
0.8917 High Similarity NPC50305
0.8917 High Similarity NPC27507
0.8917 High Similarity NPC471351
0.8917 High Similarity NPC473852
0.8917 High Similarity NPC34390
0.8917 High Similarity NPC243196
0.8917 High Similarity NPC471354
0.8917 High Similarity NPC77319
0.8917 High Similarity NPC142066
0.8917 High Similarity NPC87250
0.8917 High Similarity NPC152615
0.8917 High Similarity NPC158344
0.8917 High Similarity NPC471353
0.8917 High Similarity NPC84987
0.8917 High Similarity NPC196429
0.8915 High Similarity NPC289700
0.8915 High Similarity NPC62172
0.8862 High Similarity NPC264336
0.8852 High Similarity NPC470312
0.8852 High Similarity NPC72260
0.8843 High Similarity NPC83287
0.8833 High Similarity NPC310341
0.8833 High Similarity NPC99620
0.8833 High Similarity NPC193382
0.8833 High Similarity NPC199428
0.8833 High Similarity NPC5311
0.8833 High Similarity NPC196931
0.881 High Similarity NPC114306
0.881 High Similarity NPC477490
0.879 High Similarity NPC117445
0.879 High Similarity NPC208193
0.879 High Similarity NPC308262
0.878 High Similarity NPC475590
0.878 High Similarity NPC475419
0.878 High Similarity NPC474908
0.878 High Similarity NPC40749
0.878 High Similarity NPC120390
0.878 High Similarity NPC231518
0.878 High Similarity NPC475219
0.8779 High Similarity NPC290746
0.8779 High Similarity NPC79250
0.8779 High Similarity NPC75616
0.876 High Similarity NPC93883
0.875 High Similarity NPC155529
0.875 High Similarity NPC31354
0.875 High Similarity NPC84949
0.875 High Similarity NPC471633
0.875 High Similarity NPC471855
0.875 High Similarity NPC69576
0.871 High Similarity NPC474423
0.871 High Similarity NPC28532
0.871 High Similarity NPC74259
0.871 High Similarity NPC193893
0.8689 High Similarity NPC218093
0.8672 High Similarity NPC173347
0.8672 High Similarity NPC477493
0.8626 High Similarity NPC127656
0.8618 High Similarity NPC44899
0.8618 High Similarity NPC304260
0.8618 High Similarity NPC291820
0.8618 High Similarity NPC29639
0.8618 High Similarity NPC5883
0.8618 High Similarity NPC81222
0.8615 High Similarity NPC248703
0.8607 High Similarity NPC203862
0.8607 High Similarity NPC290693
0.8594 High Similarity NPC231529
0.8594 High Similarity NPC471407
0.855 High Similarity NPC158350
0.8548 High Similarity NPC107607
0.8525 High Similarity NPC469794
0.8525 High Similarity NPC106228
0.8525 High Similarity NPC471816
0.8525 High Similarity NPC138372
0.8525 High Similarity NPC72772
0.8492 Intermediate Similarity NPC41129
0.8468 Intermediate Similarity NPC9674
0.8468 Intermediate Similarity NPC19028
0.8468 Intermediate Similarity NPC477071
0.8468 Intermediate Similarity NPC122971
0.8462 Intermediate Similarity NPC477195
0.8455 Intermediate Similarity NPC474483
0.845 Intermediate Similarity NPC476966
0.8443 Intermediate Similarity NPC477580
0.8443 Intermediate Similarity NPC178289
0.8438 Intermediate Similarity NPC470780
0.8413 Intermediate Similarity NPC115349
0.84 Intermediate Similarity NPC476127
0.84 Intermediate Similarity NPC472004
0.84 Intermediate Similarity NPC281840
0.84 Intermediate Similarity NPC476150
0.8387 Intermediate Similarity NPC45475
0.8372 Intermediate Similarity NPC293623
0.8372 Intermediate Similarity NPC69273
0.8372 Intermediate Similarity NPC168899
0.8359 Intermediate Similarity NPC174367
0.8359 Intermediate Similarity NPC47113
0.8346 Intermediate Similarity NPC473979
0.8333 Intermediate Similarity NPC475030
0.8333 Intermediate Similarity NPC476777
0.8333 Intermediate Similarity NPC476778
0.8321 Intermediate Similarity NPC473805
0.8321 Intermediate Similarity NPC473519
0.8321 Intermediate Similarity NPC478154
0.832 Intermediate Similarity NPC475041
0.8308 Intermediate Similarity NPC477196
0.8306 Intermediate Similarity NPC477252
0.8306 Intermediate Similarity NPC473405
0.8295 Intermediate Similarity NPC287423
0.8293 Intermediate Similarity NPC472274
0.8281 Intermediate Similarity NPC469379
0.8281 Intermediate Similarity NPC318135
0.8281 Intermediate Similarity NPC86346
0.8281 Intermediate Similarity NPC75856
0.8281 Intermediate Similarity NPC473505
0.8271 Intermediate Similarity NPC110700

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC93416 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.9583 High Similarity NPD7507 Approved
0.9508 High Similarity NPD7319 Approved
0.8934 High Similarity NPD8379 Approved
0.8934 High Similarity NPD8335 Approved
0.8934 High Similarity NPD8378 Approved
0.8934 High Similarity NPD8380 Approved
0.8934 High Similarity NPD8296 Approved
0.8926 High Similarity NPD7516 Approved
0.8852 High Similarity NPD8294 Approved
0.8852 High Similarity NPD8377 Approved
0.8843 High Similarity NPD7327 Approved
0.8843 High Similarity NPD7328 Approved
0.878 High Similarity NPD8033 Approved
0.8211 Intermediate Similarity NPD8133 Approved
0.8099 Intermediate Similarity NPD6686 Approved
0.8047 Intermediate Similarity NPD7503 Approved
0.7955 Intermediate Similarity NPD7736 Approved
0.7923 Intermediate Similarity NPD8328 Phase 3
0.7869 Intermediate Similarity NPD6412 Phase 2
0.7744 Intermediate Similarity NPD8293 Discontinued
0.771 Intermediate Similarity NPD6370 Approved
0.76 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7597 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7594 Intermediate Similarity NPD7492 Approved
0.7583 Intermediate Similarity NPD7638 Approved
0.7559 Intermediate Similarity NPD6882 Approved
0.7557 Intermediate Similarity NPD6059 Approved
0.7557 Intermediate Similarity NPD6054 Approved
0.7537 Intermediate Similarity NPD6616 Approved
0.7521 Intermediate Similarity NPD7640 Approved
0.7521 Intermediate Similarity NPD7639 Approved
0.75 Intermediate Similarity NPD8513 Phase 3
0.75 Intermediate Similarity NPD8516 Approved
0.75 Intermediate Similarity NPD8515 Approved
0.75 Intermediate Similarity NPD8517 Approved
0.7481 Intermediate Similarity NPD7078 Approved
0.7462 Intermediate Similarity NPD6009 Approved
0.746 Intermediate Similarity NPD6372 Approved
0.746 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.746 Intermediate Similarity NPD6373 Approved
0.7424 Intermediate Similarity NPD6319 Approved
0.7422 Intermediate Similarity NPD8297 Approved
0.7419 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7402 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7397 Intermediate Similarity NPD7625 Phase 1
0.7381 Intermediate Similarity NPD7320 Approved
0.7368 Intermediate Similarity NPD6016 Approved
0.7368 Intermediate Similarity NPD6015 Approved
0.7364 Intermediate Similarity NPD4632 Approved
0.736 Intermediate Similarity NPD5739 Approved
0.736 Intermediate Similarity NPD7128 Approved
0.736 Intermediate Similarity NPD6675 Approved
0.736 Intermediate Similarity NPD6402 Approved
0.7344 Intermediate Similarity NPD6650 Approved
0.7344 Intermediate Similarity NPD6649 Approved
0.7328 Intermediate Similarity NPD7115 Discovery
0.7313 Intermediate Similarity NPD5988 Approved
0.7244 Intermediate Similarity NPD6899 Approved
0.7244 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7244 Intermediate Similarity NPD6881 Approved
0.7222 Intermediate Similarity NPD6008 Approved
0.7165 Intermediate Similarity NPD5954 Clinical (unspecified phase)
0.7165 Intermediate Similarity NPD5701 Approved
0.7165 Intermediate Similarity NPD5697 Approved
0.7154 Intermediate Similarity NPD6053 Discontinued
0.7132 Intermediate Similarity NPD6883 Approved
0.7132 Intermediate Similarity NPD7102 Approved
0.7132 Intermediate Similarity NPD7290 Approved
0.7077 Intermediate Similarity NPD8130 Phase 1
0.7077 Intermediate Similarity NPD6869 Approved
0.7077 Intermediate Similarity NPD6617 Approved
0.7077 Intermediate Similarity NPD6847 Approved
0.7054 Intermediate Similarity NPD6014 Approved
0.7054 Intermediate Similarity NPD6012 Approved
0.7054 Intermediate Similarity NPD6013 Approved
0.705 Intermediate Similarity NPD6033 Approved
0.7007 Intermediate Similarity NPD7604 Phase 2
0.7007 Intermediate Similarity NPD6067 Discontinued
0.6985 Remote Similarity NPD5983 Phase 2
0.6984 Remote Similarity NPD7632 Discontinued
0.6977 Remote Similarity NPD6011 Approved
0.6947 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6947 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6935 Remote Similarity NPD4755 Approved
0.6906 Remote Similarity NPD6336 Discontinued
0.687 Remote Similarity NPD4634 Approved
0.685 Remote Similarity NPD5211 Phase 2
0.6825 Remote Similarity NPD5285 Approved
0.6825 Remote Similarity NPD5286 Approved
0.6825 Remote Similarity NPD4700 Approved
0.6825 Remote Similarity NPD4696 Approved
0.68 Remote Similarity NPD7902 Approved
0.68 Remote Similarity NPD6083 Phase 2
0.68 Remote Similarity NPD6084 Phase 2
0.6748 Remote Similarity NPD8171 Discontinued
0.6746 Remote Similarity NPD4225 Approved
0.6744 Remote Similarity NPD5141 Approved
0.6741 Remote Similarity NPD6274 Approved
0.6739 Remote Similarity NPD6921 Approved
0.6738 Remote Similarity NPD8074 Phase 3
0.672 Remote Similarity NPD4697 Phase 3
0.6719 Remote Similarity NPD5224 Approved
0.6719 Remote Similarity NPD5225 Approved
0.6719 Remote Similarity NPD5226 Approved
0.6719 Remote Similarity NPD4633 Approved
0.6715 Remote Similarity NPD7100 Approved
0.6715 Remote Similarity NPD7101 Approved
0.6694 Remote Similarity NPD7748 Approved
0.6692 Remote Similarity NPD4767 Approved
0.6692 Remote Similarity NPD4768 Approved
0.6667 Remote Similarity NPD5175 Approved
0.6667 Remote Similarity NPD8035 Phase 2
0.6667 Remote Similarity NPD7515 Phase 2
0.6667 Remote Similarity NPD8034 Phase 2
0.6667 Remote Similarity NPD5174 Approved
0.6642 Remote Similarity NPD6335 Approved
0.6641 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6641 Remote Similarity NPD5223 Approved
0.664 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6639 Remote Similarity NPD5328 Approved
0.6619 Remote Similarity NPD6909 Approved
0.6619 Remote Similarity NPD6908 Approved
0.6619 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6617 Remote Similarity NPD6371 Approved
0.6614 Remote Similarity NPD5696 Approved
0.6613 Remote Similarity NPD4202 Approved
0.6613 Remote Similarity NPD6399 Phase 3
0.6591 Remote Similarity NPD4730 Approved
0.6591 Remote Similarity NPD4729 Approved
0.6587 Remote Similarity NPD7799 Discontinued
0.6585 Remote Similarity NPD6698 Approved
0.6585 Remote Similarity NPD46 Approved
0.6569 Remote Similarity NPD6317 Approved
0.656 Remote Similarity NPD7900 Approved
0.656 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6557 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6538 Remote Similarity NPD4754 Approved
0.6532 Remote Similarity NPD6079 Approved
0.6522 Remote Similarity NPD6314 Approved
0.6522 Remote Similarity NPD6313 Approved
0.6512 Remote Similarity NPD5344 Discontinued
0.6508 Remote Similarity NPD5695 Phase 3
0.6493 Remote Similarity NPD5249 Phase 3
0.6493 Remote Similarity NPD5248 Approved
0.6493 Remote Similarity NPD5251 Approved
0.6493 Remote Similarity NPD5247 Approved
0.6493 Remote Similarity NPD5250 Approved
0.6484 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6466 Remote Similarity NPD5128 Approved
0.6446 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6438 Remote Similarity NPD7260 Phase 2
0.6434 Remote Similarity NPD8451 Approved
0.6423 Remote Similarity NPD6903 Approved
0.64 Remote Similarity NPD5693 Phase 1
0.6395 Remote Similarity NPD8338 Approved
0.6393 Remote Similarity NPD6409 Approved
0.6393 Remote Similarity NPD7334 Approved
0.6393 Remote Similarity NPD3618 Phase 1
0.6393 Remote Similarity NPD6684 Approved
0.6393 Remote Similarity NPD5330 Approved
0.6393 Remote Similarity NPD7521 Approved
0.6393 Remote Similarity NPD7146 Approved
0.6389 Remote Similarity NPD8448 Approved
0.6371 Remote Similarity NPD4753 Phase 2
0.637 Remote Similarity NPD8391 Approved
0.637 Remote Similarity NPD8390 Approved
0.637 Remote Similarity NPD8392 Approved
0.637 Remote Similarity NPD5956 Approved
0.6345 Remote Similarity NPD8337 Approved
0.6345 Remote Similarity NPD8336 Approved
0.6328 Remote Similarity NPD5221 Approved
0.6328 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6328 Remote Similarity NPD5222 Approved
0.6324 Remote Similarity NPD5216 Approved
0.6324 Remote Similarity NPD5215 Approved
0.6324 Remote Similarity NPD5217 Approved
0.6299 Remote Similarity NPD6001 Approved
0.6294 Remote Similarity NPD7642 Approved
0.6284 Remote Similarity NPD8449 Approved
0.6284 Remote Similarity NPD6845 Suspended
0.6279 Remote Similarity NPD5173 Approved
0.627 Remote Similarity NPD5284 Approved
0.627 Remote Similarity NPD5281 Approved
0.6259 Remote Similarity NPD6868 Approved
0.625 Remote Similarity NPD8299 Approved
0.625 Remote Similarity NPD8342 Approved
0.625 Remote Similarity NPD4629 Approved
0.625 Remote Similarity NPD5169 Approved
0.625 Remote Similarity NPD5210 Approved
0.625 Remote Similarity NPD8341 Approved
0.625 Remote Similarity NPD5135 Approved
0.625 Remote Similarity NPD5134 Clinical (unspecified phase)
0.625 Remote Similarity NPD8340 Approved
0.6242 Remote Similarity NPD8450 Suspended
0.624 Remote Similarity NPD6051 Approved
0.624 Remote Similarity NPD6673 Approved
0.624 Remote Similarity NPD6904 Approved
0.624 Remote Similarity NPD6080 Approved
0.623 Remote Similarity NPD3665 Phase 1
0.623 Remote Similarity NPD3666 Approved

Structure

External Identifiers

PubChem CID   42601447
ChEMBL   CHEMBL447912
ZINC  

Physicochemical Properties

Molecular Weight:  548.26
ALogP:  -2.3103
MLogP:  3.55
XLogP:  0.603
# Rotatable Bonds:  8
Polar Surface Area:  151.98
# H-Bond Aceptor:  10
# H-Bond Donor:  4
# Rings:  7
# Heavy Atoms:  39

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs